1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one

C21H31N3O2 — CID 30936612

IUPAC1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
SMILESCCCCN1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1=O
InChIInChI=1S/C21H31N3O2/c1-2-3-12-23-13-14-24(15-18(23)25)19-16-6-4-5-7-17(16)21(20(19)26)8-10-22-11-9-21/h4-7,19-20,22,26H,2-3,8-15H2,1H3/t19-,20+/m1/s1
InChIKeyJBTZWPQXXCCNSB-UXHICEINSA-N
MW357.50 g/mol
LogP1.67
Rot. Bonds4

About 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one

1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one (PubChem CID 30936612) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one.

Molecular Properties

Compound Name1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
PubChem CID30936612
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one
SMILESCCCCN1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1=O
InChIInChI=1S/C21H31N3O2/c1-2-3-12-23-13-14-24(15-18(23)25)19-16-6-4-5-7-17(16)21(20(19)26)8-10-22-11-9-21/h4-7,19-20,22,26H,2-3,8-15H2,1H3/t19-,20+/m1/s1
InChIKeyJBTZWPQXXCCNSB-UXHICEINSA-N
XLogP1.67
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The IUPAC name of 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one (CID 30936612) is 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one.
What is the SMILES notation for 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The canonical SMILES for 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one is CCCCN1CCN([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)CC1=O.
What is the InChIKey of 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
The InChIKey is JBTZWPQXXCCNSB-UXHICEINSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-3-12-23-13-14-24(15-18(23)25)19-16-6-4-5-7-17(16)21(20(19)26)8-10-22-11-9-21/h4-7,19-20,22,26H,2-3,8-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one?
1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one has a molecular weight of 357.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]piperazin-2-one is sourced from PubChem (CID 30936612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).